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Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Abstract : In this paper, we intend to show how the quantum theory of atoms-in-molecules can be universally used to investigate charge (electronic or protonic) transfers occurring either at the ground or excited states. Indeed, this theory based on the electron density will be shown to provide useful tools to evaluate not only charge transfer amounts and distances, but also polarization changes and energy variations in terms of atomic and functional groups contributions. The complementarity of these topological descriptors will be notably illustrated on simple representative examples, which can be straightforwardly extended to more “real life” systems.
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Contributor : Madeleine ROUX-MERLIN Connect in order to contact the contributor
Submitted on : Friday, February 22, 2019 - 3:37:29 PM
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Vincent Tognetti, Laurent Joubert. Unraveling charge transfer processes with the quantum theory of atoms-in-molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (5), pp.124. ⟨10.1007/s00214-016-1873-1⟩. ⟨hal-02046243⟩



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